how to plot square of wavefunction contour maps from VASP?
Posted: Mon May 20, 2024 1:45 am
Dear experts,
I would like to plot a contour map of the square of the wavefunction in the cell, essentially reproducing Figure 4 and 5 of this paper:
https://www.sciencedirect.com/science/a ... via%3Dihub
D. Novikov and A. Freeman, “Van hove singularities and the role of doping in the stabilization, synthesis and superconductivity of HgBa2Can−1CunO2n+2+δ ”, Physica C: Superconductivity 216, 273–283 (1993). https://doi.org/10.1016/0921-4534(93)90071-W
Could you help me show how it's done with VASP outputs?
(if there's a script to do this available online or in your disposal, could you please share it with me?)
Also, will the procedure differ if one uses metagga/hybrid functional vs GGA functional?
Thank you.
alpin
I would like to plot a contour map of the square of the wavefunction in the cell, essentially reproducing Figure 4 and 5 of this paper:
https://www.sciencedirect.com/science/a ... via%3Dihub
D. Novikov and A. Freeman, “Van hove singularities and the role of doping in the stabilization, synthesis and superconductivity of HgBa2Can−1CunO2n+2+δ ”, Physica C: Superconductivity 216, 273–283 (1993). https://doi.org/10.1016/0921-4534(93)90071-W
Could you help me show how it's done with VASP outputs?
(if there's a script to do this available online or in your disposal, could you please share it with me?)
Also, will the procedure differ if one uses metagga/hybrid functional vs GGA functional?
Thank you.
alpin